3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea

C15H24ClN3O2 — CID 111106507

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea
SMILESCC(C)(C)CN(CCCO)C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)11-19(7-4-8-20)14(21)18-10-12-5-6-13(16)17-9-12/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyAZSLSVGUCRUFRU-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.68
Rot. Bonds6

About 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea

3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea (PubChem CID 111106507) has the molecular formula C15H24ClN3O2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea
PubChem CID111106507
Molecular FormulaC15H24ClN3O2
Molecular Weight313.83 g/mol
Exact Mass313.16
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea
SMILESCC(C)(C)CN(CCCO)C(=O)NCc1ccc(Cl)nc1
InChIInChI=1S/C15H24ClN3O2/c1-15(2,3)11-19(7-4-8-20)14(21)18-10-12-5-6-13(16)17-9-12/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyAZSLSVGUCRUFRU-UHFFFAOYSA-N
XLogP2.68
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(6-chloro-3-pyridinyl)methyl]-N-(3-hydroxypropyl)carbamate
CID 86632446
3-[(6-chloro-3-pyridinyl)methyl-methylamino]propan-1-ol
CID 111543545
5-[[[butyl(2-hydroxyethyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81090384
3-[(6-chloro-3-pyridinyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109397875
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
5-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]pyridine-2-carboxylic acid
CID 81096018
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
1,1-diethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
CID 115583859
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
3-[(6-chloro-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 115678460
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-(1-phenylpyrazol-4-yl)urea
CID 111458969

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea (CID 111106507) is 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea is CC(C)(C)CN(CCCO)C(=O)NCc1ccc(Cl)nc1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea?
The InChIKey is AZSLSVGUCRUFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O2/c1-15(2,3)11-19(7-4-8-20)14(21)18-10-12-5-6-13(16)17-9-12/h5-6,9,20H,4,7-8,10-11H2,1-3H3,(H,18,21).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea?
3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea has a molecular weight of 313.83 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)urea is sourced from PubChem (CID 111106507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).